Profenofos_CONF426_water

Title:	Profenofos_CONF426_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395267
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF426_water
Br	4.288901	-1.298305	-0.331785
Cl	0.283280	1.197108	2.507812
S	-2.740761	-0.243868	1.042736
P	-2.292859	1.065114	-0.494450
O	-0.874925	1.776473	-0.121878
O	-3.184030	2.343002	-0.206116
O	-2.342377	0.461145	-1.845812
C	-2.468699	-1.880226	0.268032
C	-1.013211	-2.297591	0.180895
C	-0.888362	-3.741489	-0.281466
C	0.291797	1.061923	-0.184393
C	-4.430576	2.567665	-0.906056
C	0.943731	0.718768	0.993925
C	0.845683	0.710558	-1.404742
C	-5.514601	1.597081	-0.508924
C	2.136898	0.013441	0.959106
C	2.036464	0.006337	-1.455443
C	2.666489	-0.343272	-0.270921
H	-2.962354	-1.901094	-0.702499
H	-3.022174	-2.555018	0.924046
H	-0.480430	-1.644578	-0.513035
H	-0.538944	-2.175895	1.156732
H	-1.335977	-3.886755	-1.265551
H	0.159051	-4.036197	-0.348758
H	-1.380081	-4.425015	0.412269
H	-4.707787	3.586017	-0.642929
H	-4.248633	2.538389	-1.980973
H	0.353744	1.000691	-2.322853
H	-5.298491	0.578242	-0.830474
H	-5.680108	1.596768	0.567706
H	-6.443232	1.901938	-0.991726
H	2.629238	-0.248107	1.885887
H	2.453833	-0.260281	-2.416343

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.883617
Cl2	C13	1.719552
S3	P4	2.068089
S3	C8	1.830806
P4	O6	1.584399
P4	O7	1.481016
P4	O5	1.629533
O5	C11	1.369573
O6	C12	1.447158
C8	C9	1.516651
C8	H20	1.091803
C8	H19	1.089064
C9	C10	1.521252
C9	H22	1.091786
C9	H21	1.091705
C10	H24	1.090163
C10	H23	1.090818
C10	H25	1.090992
C11	C14	1.385460
C11	C13	1.389679
C12	H26	1.087714
C12	H27	1.090599
C12	C15	1.508263
C13	C16	1.386487
C14	C17	1.384362
C14	H28	1.081253
C15	H30	1.089277
C15	H31	1.090134
C15	H29	1.090014
C16	H32	1.081540
C16	C18	1.385885
C17	H33	1.081023
C17	C18	1.386452

Solvation input


CPCM Dielectric	-0.02316578Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05414702	Eh
Nuclear Repulsion	2287.35723734	Eh
Electronic Energy	-6715.41138436	Eh
One Electron Energy	-10687.17402894	Eh
Two Electron Energy	3971.76264458	Eh
Potential Energy	-8847.49073006	Eh
Kinetic Energy	4419.43658305	Eh
Virial Ratio	2.00194992
Dispersion correction	-0.018922773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.75767	65.89135	-0.86631
y	0.19857	-0.74048	-0.54190
z	-6.58733	6.53275	-0.05458
μ [Debye]			2.60102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05414702	Eh
Final Single Point Energy	-4428.07306979
CPCM Dielectric	-0.02316578	Eh
Nuclear Repulsion	2287.35723734	Eh
Dispersion correction	-0.018922773	Eh

Report data

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